Crystallography Open Database

Information card for entry 7245421

Preview

Coordinates	7245421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H6 N6
Calculated formula	C5 H6 N6
SMILES	Nc1nc(nc2[nH]cnc12)N
Title of publication	Sustainable solid form screening: mechanochemical control over nucleobase hydrogen-bonded organic framework polymorphism
Authors of publication	Stolar, Tomislav; Alić, Jasna; Lončarić, Ivor; Etter, Martin; Jung, Dahee; Farha, Omar K.; Đilović, Ivica; Meštrović, Ernest; Užarević, Krunoslav
Journal of publication	CrystEngComm
Year of publication	2022
a	18.8845 ± 0.0007 Å
b	18.8845 ± 0.0007 Å
c	10.7786 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	3328.9 ± 0.2 Å³
Cell temperature	169.99 ± 0.1 K
Ambient diffraction temperature	169.99 ± 0.1 K
Number of distinct elements	3
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0592
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1546
Weighted residual factors for all reflections included in the refinement	0.1564
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277605 (current)	2022-09-03	cif/ Adding structures of 7245421, 7245422, 7245423, 7245424 via cif-deposit CGI script.	7245421.cif